Information card for entry 2019409

Structure parameters

• Chemical name: 2-(4-Bromophenyl)-1-(4-nitrophenyl)-1<i>H</i>-benzimidazole
• Formula: C19 H12 Br N3 O2
• Calculated formula: C19 H12 Br N3 O2
• SMILES: Brc1ccc(c2n(c3ccccc3n2)c2ccc(N(=O)=O)cc2)cc1
• Title of publication: π-stacking and C—<i>X</i>···<i>D</i> (<i>X</i> = H, NO~2~; <i>D</i> = O, π) interactions in the crystal network of both C—H···N and π-stacked dimers of 1,2-bis(4-bromophenyl)-1<i>H</i>-benzimidazole and 2-(4-bromophenyl)-1-(4-nitrophenyl)-1<i>H</i>-benzimidazole
• Authors of publication: González-Padilla, Jazmin E.; Rosales-Hernández, Martha C.; Padilla-Martínez, Itzia I.; García-Báez, Efren V.; Rojas-Lima, Susana; Salazar-Pereda, Veronica
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 1
• Pages of publication: 55 - 59
• a: 7.8689 ± 0.0004 Å
• b: 10.0444 ± 0.0004 Å
• c: 11.8867 ± 0.0005 Å
• α: 68.534 ± 0.004°
• β: 76.677 ± 0.004°
• γ: 86.869 ± 0.004°
• Cell volume: 850.35 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes